EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives ; Indoor Environment Substances
Molecule Category	Free-form
UNII	U3UT1G2B9N
EPA CompTox	DTXSID1029251

Keyword(s):

Food Contact Chemicals ; Plastic additives ; Indoor Environment Substances

Molecule Category

Free-form

UNII

U3UT1G2B9N

EPA CompTox

DTXSID1029251


InChI Key	NKHAVTQWNUWKEO-IHWYPQMZSA-N
Smiles	COC(=O)C=C/C(O)=O
InChI	InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-

InChI Key

NKHAVTQWNUWKEO-IHWYPQMZSA-N

Smiles

COC(=O)C=C/C(O)=O

InChI

InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-

Property Name	Value
Molecular Formula	C5H6O4
Molecular Weight	130.03
AlogP	-0.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.6
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H6O4

Molecular Weight

130.03

AlogP

-0.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.6

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	3052-50-4
NORMAN SUSDAT
FDA SRS	U3UT1G2B9N
PubChem	5354456
ChemSpider	4510649.0

Resources

Reference

CAS NUMBER

3052-50-4

NORMAN SUSDAT

FDA SRS

U3UT1G2B9N

PubChem

5354456

ChemSpider

4510649.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BUTENEDIOIC ACID (2Z)-, MONOMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References